4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid

C30H35FN2O5S — CID 59162072

IUPAC4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2ccc(C(=O)O)cc2F)c1
InChIInChI=1S/C30H35FN2O5S/c1-30(2,17-20-13-21-7-4-5-8-22(21)14-20)32-18-25(34)19-33(3)39(37,38)26-10-6-9-23(15-26)27-12-11-24(29(35)36)16-28(27)31/h4-12,15-16,20,25,32,34H,13-14,17-19H2,1-3H3,(H,35,36)/t25-/m1/s1
InChIKeyAZUCLTFEMAJODZ-RUZDIDTESA-N
MW554.68 g/mol
LogP4.35
Rot. Bonds11

About 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid

4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid (PubChem CID 59162072) has the molecular formula C30H35FN2O5S and a molecular weight of 554.68 g/mol. Its IUPAC name is 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid
PubChem CID59162072
Molecular FormulaC30H35FN2O5S
Molecular Weight554.68 g/mol
Exact Mass554.23
IUPAC Name4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2ccc(C(=O)O)cc2F)c1
InChIInChI=1S/C30H35FN2O5S/c1-30(2,17-20-13-21-7-4-5-8-22(21)14-20)32-18-25(34)19-33(3)39(37,38)26-10-6-9-23(15-26)27-12-11-24(29(35)36)16-28(27)31/h4-12,15-16,20,25,32,34H,13-14,17-19H2,1-3H3,(H,35,36)/t25-/m1/s1
InChIKeyAZUCLTFEMAJODZ-RUZDIDTESA-N
XLogP4.35
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid (CID 59162072) is 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2ccc(C(=O)O)cc2F)c1.
What is the InChIKey of 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid?
The InChIKey is AZUCLTFEMAJODZ-RUZDIDTESA-N. The full InChI is InChI=1S/C30H35FN2O5S/c1-30(2,17-20-13-21-7-4-5-8-22(21)14-20)32-18-25(34)19-33(3)39(37,38)26-10-6-9-23(15-26)27-12-11-24(29(35)36)16-28(27)31/h4-12,15-16,20,25,32,34H,13-14,17-19H2,1-3H3,(H,35,36)/t25-/m1/s1.
What are the key properties of 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid?
4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid has a molecular weight of 554.68 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-3-fluorobenzoic acid is sourced from PubChem (CID 59162072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).